(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid

C15H15NO6 — CID 5417121

IUPAC(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
SMILESCc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C15H15NO6/c1-7-10-4-3-9(17)5-12(10)22-15(21)11(7)6-13(18)16-8(2)14(19)20/h3-5,8,17H,6H2,1-2H3,(H,16,18)(H,19,20)/t8-/m0/s1
InChIKeyZTCRRLFZSKKTQV-QMMMGPOBSA-N
MW305.29 g/mol
LogP0.94
Rot. Bonds4

About (2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid

(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid (PubChem CID 5417121) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is (2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
PubChem CID5417121
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
SMILESCc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C15H15NO6/c1-7-10-4-3-9(17)5-12(10)22-15(21)11(7)6-13(18)16-8(2)14(19)20/h3-5,8,17H,6H2,1-2H3,(H,16,18)(H,19,20)/t8-/m0/s1
InChIKeyZTCRRLFZSKKTQV-QMMMGPOBSA-N
XLogP0.94
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 5417125
(2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 6851182
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate
CID 7086901
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 6229314
(2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
CID 6851207
N-(4-acetylphenyl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6226173
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid
CID 6568880
N-[(2,4-dimethoxyphenyl)methyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6236159
(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 907922
2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid
CID 3819030

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid (CID 5417121) is (2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid is Cc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc(O)ccc12.
What is the InChIKey of (2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid?
The InChIKey is ZTCRRLFZSKKTQV-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H15NO6/c1-7-10-4-3-9(17)5-12(10)22-15(21)11(7)6-13(18)16-8(2)14(19)20/h3-5,8,17H,6H2,1-2H3,(H,16,18)(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid?
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid has a molecular weight of 305.29 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 5417121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).